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PUBCHEM-ZINC06227851

 MMsINC code: MMs03622883
Type: Neutral
Formula: C10H7NO2
SMILES:   OC(=O)\C=C/c1ccccc1C#N
InChI:   InChI=1/C10H7NO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,(H,12,13)/b6-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.171 g/mol  logS: -2.21103  SlogP: 1.65608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105404  Sterimol/B1: 2.33932  Sterimol/B2: 2.53845  Sterimol/B3: 3.1893
  Sterimol/B4: 7.1576  Sterimol/L: 10.2509 
 
 Surface and Volume Properties
  Accessible surface: 361.084  Positive charged surface: 188.711  Negative charged surface: 172.373  Volume: 165.25
  Hydrophobic surface: 210.225  Hydrophilic surface: 150.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.